1-oxidopyridin-1-ium-2-sulfonic acid

C5H5NO4S — CID 56843626

IUPAC1-oxidopyridin-1-ium-2-sulfonic acid
SMILESO=S(=O)(O)c1cccc[n+]1[O-]
InChIInChI=1S/C5H5NO4S/c7-6-4-2-1-3-5(6)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyJFWLUVJNISGVLW-UHFFFAOYSA-N
MW175.17 g/mol
LogP-0.43
Rot. Bonds1

About 1-oxidopyridin-1-ium-2-sulfonic acid

1-oxidopyridin-1-ium-2-sulfonic acid (PubChem CID 56843626) has the molecular formula C5H5NO4S and a molecular weight of 175.17 g/mol. Its IUPAC name is 1-oxidopyridin-1-ium-2-sulfonic acid.

Molecular Properties

Compound Name1-oxidopyridin-1-ium-2-sulfonic acid
PubChem CID56843626
Molecular FormulaC5H5NO4S
Molecular Weight175.17 g/mol
Exact Mass174.99
IUPAC Name1-oxidopyridin-1-ium-2-sulfonic acid
SMILESO=S(=O)(O)c1cccc[n+]1[O-]
InChIInChI=1S/C5H5NO4S/c7-6-4-2-1-3-5(6)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyJFWLUVJNISGVLW-UHFFFAOYSA-N
XLogP-0.43
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxidopyridin-1-ium-2-sulfonic acid?
The IUPAC name of 1-oxidopyridin-1-ium-2-sulfonic acid (CID 56843626) is 1-oxidopyridin-1-ium-2-sulfonic acid.
What is the SMILES notation for 1-oxidopyridin-1-ium-2-sulfonic acid?
The canonical SMILES for 1-oxidopyridin-1-ium-2-sulfonic acid is O=S(=O)(O)c1cccc[n+]1[O-].
What is the InChIKey of 1-oxidopyridin-1-ium-2-sulfonic acid?
The InChIKey is JFWLUVJNISGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S/c7-6-4-2-1-3-5(6)11(8,9)10/h1-4H,(H,8,9,10).
What are the key properties of 1-oxidopyridin-1-ium-2-sulfonic acid?
1-oxidopyridin-1-ium-2-sulfonic acid has a molecular weight of 175.17 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyridin-1-ium-2-sulfonic acid is sourced from PubChem (CID 56843626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).